source: src/MoleculeListClass.hpp@ 936a02

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Last change on this file since 936a02 was babcc1, checked in by Frederik Heber <heber@…>, 13 years ago

MoleculeListClass::OutputConfigForListOfFragments() now uses FormatParserStorage.
  • Property mode set to 100644
File size: 1.6 KB
Line 
1/*
2 * MoleculeListClass.hpp
3 *
4 * Created on: Oct 20, 2011
5 * Author: heber
6 */
7
8#ifndef MOLECULELISTCLASS_HPP_
9#define MOLECULELISTCLASS_HPP_
10
11#ifdef HAVE_CONFIG_H
12#include <config.h>
13#endif
14
15#include <iosfwd>
16#include <list>
17#include <string>
18
19#include "CodePatterns/Observer.hpp"
20#include "CodePatterns/ObservedIterator.hpp"
21#include "CodePatterns/Cacheable.hpp"
22
23#include "Parser/ParserTypes.hpp"
24
25class molecule;
26class periodentafel;
27class World;
28
29typedef std::list<molecule *> MoleculeList;
30typedef std::pair<MoleculeList::iterator, bool> MoleculeListTest;
31
32
33/** A list of \a molecule classes.
34 */
35class MoleculeListClass : public Observable
36{
37public:
38 MoleculeList ListOfMolecules; //!< List of the contained molecules
39 int MaxIndex;
40
41 MoleculeListClass(World *world);
42 ~MoleculeListClass();
43
44 bool AddHydrogenCorrection(std::string &path);
45 bool StoreForcesFile(std::string &path, int *SortIndex);
46 void insert(molecule *mol);
47 void erase(molecule *mol);
48 molecule * ReturnIndex(int index);
49 bool OutputConfigForListOfFragments(std::string &prefix, int *SortIndex, ParserTypes type);
50 int NumberOfActiveMolecules();
51 void Enumerate(std::ostream *out);
52 void Output(std::ostream *out);
53 int CountAllAtoms() const;
54
55 // Methods moved here from the menus
56 // TODO: more refactoring needed on these methods
57 void createNewMolecule(periodentafel *periode);
58 void loadFromXYZ(periodentafel *periode);
59 void setMoleculeFilename();
60 void parseXYZIntoMolecule();
61 void eraseMolecule();
62
63private:
64 World *world; //!< The world this List belongs to. Needed to avoid deadlocks in the destructor
65};
66
67#endif /* MOLECULELISTCLASS_HPP_ */
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